Showing NP-Card for Quercetin 3-arabinoside (NP0336728)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-09-11 07:35:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-11 07:35:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0336728 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Quercetin 3-arabinoside | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0336728 (Quercetin 3-arabinoside)Mrv2104 05262310072D 31 34 0 0 0 0 999 V2000 -1.7862 -1.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -1.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 1.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 1.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 3.2268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 2.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -1.2703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8411 -1.9377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -2.6051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1107 -2.3502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1107 -1.5252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0711 -0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 -1.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 -2.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -3.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -4.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 27 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 6 0 0 0 26 28 1 6 0 0 0 25 29 1 1 0 0 0 24 30 1 6 0 0 0 30 31 1 0 0 0 0 M END 3D SDF for NP0336728 (Quercetin 3-arabinoside)Mrv2104 05262310072D 31 34 0 0 0 0 999 V2000 -1.7862 -1.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -1.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 1.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 1.1643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 3.2268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7861 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 1.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2148 2.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -1.2703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8411 -1.9377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -2.6051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1107 -2.3502 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1107 -1.5252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0711 -0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 -1.0403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 -2.8351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0711 -3.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -4.0029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 27 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 6 0 0 0 26 28 1 6 0 0 0 25 29 1 1 0 0 0 24 30 1 6 0 0 0 30 31 1 0 0 0 0 M END > <DATABASE_ID> NP0336728 > <DATABASE_NAME> NP-MRD > <SMILES> OC[C@@H]1O[C@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20+/s2 > <INCHI_KEY> BDCDNTVZSILEOY-ITOUDFAFNA-N > <FORMULA> C20H18O11 > <MOLECULAR_WEIGHT> 434.353 > <EXACT_MASS> 434.0849114 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 49 > <JCHEM_AVERAGE_POLARIZABILITY> 41.04760878313979 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one > <JCHEM_LOGP> 0.4854996460000001 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.872523610896667 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.372405621031869 > <JCHEM_PKA_STRONGEST_BASIC> -2.981152416465515 > <JCHEM_POLAR_SURFACE_AREA> 186.37 > <JCHEM_REFRACTIVITY> 103.31299999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0336728 (Quercetin 3-arabinoside)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 O UNK 0 -3.334 -2.447 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -3.334 -0.907 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.669 -0.137 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.669 1.403 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.334 2.173 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.002 1.403 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.002 -0.137 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.667 -0.907 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.667 -2.447 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 -6.001 2.173 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 0.667 -0.137 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.667 1.403 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.667 2.173 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 3.334 6.023 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 3.334 4.483 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.999 3.713 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.999 2.173 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 3.334 1.403 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.669 2.173 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 4.669 3.713 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 6.001 4.483 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 2.475 -2.371 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 1.570 -3.617 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 2.475 -4.863 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 3.940 -4.387 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.940 -2.847 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 1.999 -0.907 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 5.186 -1.942 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 5.186 -5.292 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 1.999 -6.328 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 3.030 -7.472 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 10 CONECT 5 4 6 CONECT 6 5 7 13 CONECT 7 2 6 8 CONECT 8 7 9 11 CONECT 9 8 CONECT 10 4 CONECT 11 8 27 12 CONECT 12 11 13 17 CONECT 13 6 12 CONECT 14 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 12 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 15 19 21 CONECT 21 20 CONECT 22 23 26 27 CONECT 23 22 24 CONECT 24 23 25 30 CONECT 25 24 26 29 CONECT 26 25 22 28 CONECT 27 11 22 CONECT 28 26 CONECT 29 25 CONECT 30 24 31 CONECT 31 30 MASTER 0 0 0 0 0 0 0 0 31 0 68 0 END SMILES for NP0336728 (Quercetin 3-arabinoside)OC[C@@H]1O[C@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O INCHI for NP0336728 (Quercetin 3-arabinoside)InChI=1/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20+/s2 3D Structure for NP0336728 (Quercetin 3-arabinoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H18O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 434.3530 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 434.08491 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-{[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC[C@@H]1O[C@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-26,28H,6H2/t13-,15-,17+,20+/s2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BDCDNTVZSILEOY-ITOUDFAFNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |